MMsINC Database Search


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MMsINC code: MMs02091356

Type: Neutral
Formula: C₁₆H₁₀Cl₂O₂

SMILES:

Clc1ccccc1C=1C(Oc2c(cc(Cl)cc2)C=1C)=O

InChI:

InChI=1/C16H10Cl2O2/c1-9-12-8-10(17)6-7-14(12)20-16(19)15(9)11-4-2-3-5-13(11)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8331 kcal/mol

Physical Properties
Molecular Weight: 305.16 g/mol	logS: -6.34747	SlogP: 4.8431	Reactive groups: 0

Topological Properties
Globularity: 0.0814955	Sterimol/B1: 2.34291	Sterimol/B2: 2.67002	Sterimol/B3: 5.04857
Sterimol/B4: 6.15943	Sterimol/L: 14.5971

Surface and Volume Properties
Accessible surface: 485.997	Positive charged surface: 190.164	Negative charged surface: 295.832	Volume: 262.5
Hydrophobic surface: 434.024	Hydrophilic surface: 51.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.